/usr/share/avogadro/fragments/alkanes/propane.cml is in avogadro-data 1.0.3-10.1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 | <?xml version="1.0" encoding="UTF-8"?>
<molecule xmlns="http://www.xml-cml.org/schema"
xmlns:cml="http://www.xml-cml.org/dict/cml"
xmlns:units="http://www.xml-cml.org/units/units"
xmlns:xsd="http://www.w3c.org/2001/XMLSchema"
xmlns:iupac="http://www.iupac.org"
id="CS_propane">
<formula concise=" C 3 H 8 "/>
<identifier convention="iupac:inchi" value="1/C3H8/c1-3-2/h3H2,1-2H3"/>
<name convention="IUPAC">Propane</name>
<atomArray>
<atom id="a1" elementType="H" x3="1.899888" y3="-0.122054" z3="1.085334"/>
<atom id="a2" elementType="C" x3="1.255016" y3="-0.064188" z3="0.199363"/>
<atom id="a3" elementType="H" x3="1.556942" y3="0.825326" z3="-0.369401"/>
<atom id="a4" elementType="H" x3="1.475813" y3="-0.939742" z3="-0.425536"/>
<atom id="a5" elementType="C" x3="-0.206595" y3="-0.009366" z3="0.583463"/>
<atom id="a6" elementType="H" x3="-0.470814" y3="-0.900172" z3="1.186581"/>
<atom id="a7" elementType="H" x3="-0.389866" y3="0.860845" z3="1.243977"/>
<atom id="a8" elementType="C" x3="-1.101463" y3="0.071268" z3="-0.632844"/>
<atom id="a9" elementType="H" x3="-0.888184" y3="0.965926" z3="-1.232829"/>
<atom id="a10" elementType="H" x3="-0.970055" y3="-0.799104" z3="-1.289367"/>
<atom id="a11" elementType="H" x3="-2.160680" y3="0.111260" z3="-0.348741"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a4" order="1"/>
<bond atomRefs2="a2 a5" order="1"/>
<bond atomRefs2="a5 a6" order="1"/>
<bond atomRefs2="a5 a7" order="1"/>
<bond atomRefs2="a5 a8" order="1"/>
<bond atomRefs2="a8 a9" order="1"/>
<bond atomRefs2="a8 a10" order="1"/>
<bond atomRefs2="a8 a11" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">44.0956</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">44.0626003</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-188</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-42</scalar>
</property>
</propertyList>
</molecule>
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